2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane

C9H15FO2 — CID 176949988

IUPAC2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane
SMILESC=C(C)C(F)CC1OCCCO1
InChIInChI=1S/C9H15FO2/c1-7(2)8(10)6-9-11-4-3-5-12-9/h8-9H,1,3-6H2,2H3
InChIKeyKZMBDCFPWKJMIH-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.05
Rot. Bonds3

About 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane

2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane (PubChem CID 176949988) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane
PubChem CID176949988
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Name2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane
SMILESC=C(C)C(F)CC1OCCCO1
InChIInChI=1S/C9H15FO2/c1-7(2)8(10)6-9-11-4-3-5-12-9/h8-9H,1,3-6H2,2H3
InChIKeyKZMBDCFPWKJMIH-UHFFFAOYSA-N
XLogP2.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane?
The IUPAC name of 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane (CID 176949988) is 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane.
What is the SMILES notation for 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane?
The canonical SMILES for 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane is C=C(C)C(F)CC1OCCCO1.
What is the InChIKey of 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane?
The InChIKey is KZMBDCFPWKJMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-7(2)8(10)6-9-11-4-3-5-12-9/h8-9H,1,3-6H2,2H3.
What are the key properties of 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane?
2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane has a molecular weight of 174.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylbut-3-enyl)-1,3-dioxane is sourced from PubChem (CID 176949988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).